smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name c1cc(N2CC[NH2+]CC2)nc(N2CCNCC2)n1 ZINC000000190743 132313049 /nfs/dbraw/zinc/31/30/49/132313049.db2.gz DFWOUSSTLCHQHL-UHFFFAOYSA-N 1 3 248.334 -0.704 50 0 BBAAHO N=C(N)NC(=[NH2+])Nn1cnc2ccccc21 ZINC000004112789 181188940 /nfs/dbraw/zinc/18/89/40/181188940.db2.gz KLKGKRILSQNKMH-UHFFFAOYSA-N 1 3 217.236 -0.002 50 0 BBAAHO N=C(NC(N)=[NH2+])Nn1cnc2ccccc21 ZINC000004112789 181188939 /nfs/dbraw/zinc/18/89/39/181188939.db2.gz KLKGKRILSQNKMH-UHFFFAOYSA-N 1 3 217.236 -0.002 50 0 BBAAHO C[NH+](C)C[C@@]1(O)C2CN3CC1(C)CN(C2)CC3 ZINC000019370079 384519768 /nfs/dbraw/zinc/51/97/68/384519768.db2.gz QNHOYBMPLBGOPW-WXRRBKDZSA-N 1 3 239.363 -0.454 50 0 BBAAHO CN1CCC(C[NH3+])(N2CCOCC2)CC1 ZINC000019480802 342949583 /nfs/dbraw/zinc/94/95/83/342949583.db2.gz BSIAZGAQJWMPKR-UHFFFAOYSA-N 1 3 213.325 -0.258 50 0 BBAAHO NC(=O)C1CC[NH+](C2CCNCC2)CC1 ZINC000019686338 181216832 /nfs/dbraw/zinc/21/68/32/181216832.db2.gz FGXRMJQHFMLWDT-UHFFFAOYSA-N 1 3 211.309 -0.064 50 0 BBAAHO [NH3+]CCCCN1CCN(CCO)CC1 ZINC000019794293 181376003 /nfs/dbraw/zinc/37/60/03/181376003.db2.gz TUKFFSGMQJSJQQ-UHFFFAOYSA-N 1 3 201.314 -0.665 50 0 BBAAHO CC1CC[NH+]([C@H]2[C@@H](CN)O[C@@H](CO)[C@H]2O)CC1 ZINC000020465975 168185416 /nfs/dbraw/zinc/18/54/16/168185416.db2.gz UFJYWXGQJJEDCO-NOOOWODRSA-N 1 3 244.335 -0.834 50 0 biogenic,in-vitro BBAAHO C[NH+](C)C[C@]1(O)C2CN3CC1(C)CN(C2)CC3 ZINC000022027463 384722552 /nfs/dbraw/zinc/72/25/52/384722552.db2.gz QNHOYBMPLBGOPW-BPCQOVAHSA-N 1 3 239.363 -0.454 50 0 BBAAHO C[NH2+]C[C@H](O)COCCCN1CCN(C)CC1 ZINC000022035210 643405048 /nfs/dbraw/zinc/40/50/48/643405048.db2.gz HJSHCQWXCIHIRQ-LBPRGKRZSA-N 1 3 245.367 -0.779 50 0 BBAAHO C[NH2+]C[C@@H](O)COCCCN1CCN(C)CC1 ZINC000022035214 643405245 /nfs/dbraw/zinc/40/52/45/643405245.db2.gz HJSHCQWXCIHIRQ-GFCCVEGCSA-N 1 3 245.367 -0.779 50 0 BBAAHO NCC(=O)N1CCC2(CC1)[NH2+]CCc1nc[nH]c12 ZINC000026476570 181348900 /nfs/dbraw/zinc/34/89/00/181348900.db2.gz OXTUGBRDBVMWTB-UHFFFAOYSA-N 1 3 249.318 -0.668 50 0 BBAAHO [NH3+]CCN1CCC2(CC1)NCCc1nc[nH]c12 ZINC000026476579 181392007 /nfs/dbraw/zinc/39/20/07/181392007.db2.gz XVANJTJARKUDDP-UHFFFAOYSA-N 1 3 235.335 -0.195 50 0 BBAAHO CN(C)CCN1C(=O)NC2(CC[NH2+]CC2)C1=O ZINC000040450020 384152839 /nfs/dbraw/zinc/15/28/39/384152839.db2.gz MOXXREGRCJEQMO-UHFFFAOYSA-N 1 3 240.307 -0.778 50 0 BBAAHO OCCN1CCN(CC2CC[NH2+]CC2)CC1 ZINC000042783266 183074358 /nfs/dbraw/zinc/07/43/58/183074358.db2.gz MUEZSGPJQYCAGZ-UHFFFAOYSA-N 1 3 227.352 -0.404 50 0 BBAAHO OCCN1CCN(CC[C@H]2CCC[NH2+]C2)CC1 ZINC000042783377 183073868 /nfs/dbraw/zinc/07/38/68/183073868.db2.gz AIIPLPSCRFMALF-CYBMUJFWSA-N 1 3 241.379 -0.014 50 0 BBAAHO OCCN1CCN(CC[C@@H]2CCC[NH2+]C2)CC1 ZINC000042783378 183075015 /nfs/dbraw/zinc/07/50/15/183075015.db2.gz AIIPLPSCRFMALF-ZDUSSCGKSA-N 1 3 241.379 -0.014 50 0 BBAAHO OCCN1CCN(CCC2CC[NH2+]CC2)CC1 ZINC000042783395 183075429 /nfs/dbraw/zinc/07/54/29/183075429.db2.gz FFYMCZCCWMRPMS-UHFFFAOYSA-N 1 3 241.379 -0.014 50 0 BBAAHO C[NH+](C)CCNC(=O)c1[nH]nc2c1CNCC2 ZINC000042783968 384244895 /nfs/dbraw/zinc/24/48/95/384244895.db2.gz UWDIOKUWNYCUKT-UHFFFAOYSA-N 1 3 237.307 -0.653 50 0 BBAAHO COCCN(C)CCN1C[C@H]([NH3+])CC1=O ZINC000061380377 174276337 /nfs/dbraw/zinc/27/63/37/174276337.db2.gz ZYSIUWDCNOZLGS-SECBINFHSA-N 1 3 215.297 -0.876 50 0 BBAAHO COCCN(C)CCN1C[C@@H]([NH3+])CC1=O ZINC000061380380 174274640 /nfs/dbraw/zinc/27/46/40/174274640.db2.gz ZYSIUWDCNOZLGS-VIFPVBQESA-N 1 3 215.297 -0.876 50 0 BBAAHO CCCOCCNC(=O)C12CNCC1C[NH2+]C2 ZINC000065422366 169309028 /nfs/dbraw/zinc/30/90/28/169309028.db2.gz LGQXDPRWZYSVEO-UHFFFAOYSA-N 1 3 241.335 -0.662 50 0 BBAAHO C[N@H+]1CCC2(C1)CCN(C(CO)CO)CC2 ZINC000065527334 173003544 /nfs/dbraw/zinc/00/35/44/173003544.db2.gz PIDQAFRUIUHXNH-UHFFFAOYSA-N 1 3 228.336 -0.243 50 0 BBAAHO C[N@@H+]1CCC2(C1)CCN(C(CO)CO)CC2 ZINC000065527334 173003543 /nfs/dbraw/zinc/00/35/43/173003543.db2.gz PIDQAFRUIUHXNH-UHFFFAOYSA-N 1 3 228.336 -0.243 50 0 BBAAHO C[N@H+]1CC[C@H](CNC(=O)C2(N)CCC2)C1 ZINC000067965912 173146019 /nfs/dbraw/zinc/14/60/19/173146019.db2.gz JONCFSJDCKYXSR-SECBINFHSA-N 1 3 211.309 -0.064 50 0 BBAAHO C[N@@H+]1CC[C@H](CNC(=O)C2(N)CCC2)C1 ZINC000067965912 173146018 /nfs/dbraw/zinc/14/60/18/173146018.db2.gz JONCFSJDCKYXSR-SECBINFHSA-N 1 3 211.309 -0.064 50 0 BBAAHO C[N@H+]1CC[C@@H](CNC(=O)C2(N)CCC2)C1 ZINC000067965915 173115950 /nfs/dbraw/zinc/11/59/50/173115950.db2.gz JONCFSJDCKYXSR-VIFPVBQESA-N 1 3 211.309 -0.064 50 0 BBAAHO C[N@@H+]1CC[C@@H](CNC(=O)C2(N)CCC2)C1 ZINC000067965915 173115947 /nfs/dbraw/zinc/11/59/47/173115947.db2.gz JONCFSJDCKYXSR-VIFPVBQESA-N 1 3 211.309 -0.064 50 0 BBAAHO CN1CCCN2CCN(CC2)CCC[NH2+]CC1 ZINC000068606265 173019163 /nfs/dbraw/zinc/01/91/63/173019163.db2.gz UQIMIDMBVNRJJM-UHFFFAOYSA-N 1 3 240.395 -0.081 50 0 BBAAHO CO[C@H]1CN(c2cc(C)nc(N)n2)CC[C@H]1[NH3+] ZINC000071764302 132395456 /nfs/dbraw/zinc/39/54/56/132395456.db2.gz LUEMRUCZBWJTBW-BDAKNGLRSA-N 1 3 237.307 -0.080 50 0 BBAAHO CN1CCCN(C[C@]2(O)CC[NH2+]C2)CC1 ZINC000072343591 173016062 /nfs/dbraw/zinc/01/60/62/173016062.db2.gz NRSSNRKWWDIQDY-NSHDSACASA-N 1 3 213.325 -0.652 50 0 BBAAHO [NH3+]C[C@@H]1CCN(CCN2CCOCC2)C1 ZINC000090225817 384035190 /nfs/dbraw/zinc/03/51/90/384035190.db2.gz GAOQIWJEVUOIFM-NSHDSACASA-N 1 3 213.325 -0.401 50 0 BBAAHO [NH3+]C[C@H]1CCN(CCN2CCOCC2)C1 ZINC000090225818 384036976 /nfs/dbraw/zinc/03/69/76/384036976.db2.gz GAOQIWJEVUOIFM-LLVKDONJSA-N 1 3 213.325 -0.401 50 0 BBAAHO [NH3+]CCc1nnc([C@@H]2CN3CCC[C@@H]3CO2)[nH]1 ZINC000091723853 384141056 /nfs/dbraw/zinc/14/10/56/384141056.db2.gz RWFFRTLYWXYVCK-BDAKNGLRSA-N 1 3 237.307 -0.158 50 0 BBAAHO [NH3+]CCc1nc([C@@H]2CN3CCC[C@@H]3CO2)n[nH]1 ZINC000091723853 384141054 /nfs/dbraw/zinc/14/10/54/384141054.db2.gz RWFFRTLYWXYVCK-BDAKNGLRSA-N 1 3 237.307 -0.158 50 0 BBAAHO [NH3+]CCc1nnc([C@@H]2CN3CCC[C@H]3CO2)[nH]1 ZINC000091723855 384141297 /nfs/dbraw/zinc/14/12/97/384141297.db2.gz RWFFRTLYWXYVCK-IUCAKERBSA-N 1 3 237.307 -0.158 50 0 BBAAHO [NH3+]CCc1nc([C@@H]2CN3CCC[C@H]3CO2)n[nH]1 ZINC000091723855 384141296 /nfs/dbraw/zinc/14/12/96/384141296.db2.gz RWFFRTLYWXYVCK-IUCAKERBSA-N 1 3 237.307 -0.158 50 0 BBAAHO [NH3+]CCc1nnc([C@H]2CN3CCC[C@@H]3CO2)[nH]1 ZINC000091723857 384141109 /nfs/dbraw/zinc/14/11/09/384141109.db2.gz RWFFRTLYWXYVCK-RKDXNWHRSA-N 1 3 237.307 -0.158 50 0 BBAAHO [NH3+]CCc1nc([C@H]2CN3CCC[C@@H]3CO2)n[nH]1 ZINC000091723857 384141107 /nfs/dbraw/zinc/14/11/07/384141107.db2.gz RWFFRTLYWXYVCK-RKDXNWHRSA-N 1 3 237.307 -0.158 50 0 BBAAHO [NH3+]CCc1nnc([C@H]2CN3CCC[C@H]3CO2)[nH]1 ZINC000091723860 384140066 /nfs/dbraw/zinc/14/00/66/384140066.db2.gz RWFFRTLYWXYVCK-DTWKUNHWSA-N 1 3 237.307 -0.158 50 0 BBAAHO [NH3+]CCc1nc([C@H]2CN3CCC[C@H]3CO2)n[nH]1 ZINC000091723860 384140064 /nfs/dbraw/zinc/14/00/64/384140064.db2.gz RWFFRTLYWXYVCK-DTWKUNHWSA-N 1 3 237.307 -0.158 50 0 BBAAHO CN1CCCN(C[C@@]2(O)CC[NH2+]C2)CC1 ZINC000101654119 173017802 /nfs/dbraw/zinc/01/78/02/173017802.db2.gz NRSSNRKWWDIQDY-LLVKDONJSA-N 1 3 213.325 -0.652 50 0 BBAAHO C[NH+](C)C[C@@H]1CN(c2ncccn2)C[C@H]1N ZINC000169676086 387853351 /nfs/dbraw/zinc/85/33/51/387853351.db2.gz RSVRBCSHEBACHQ-NXEZZACHSA-N 1 3 221.308 -0.198 50 0 BBAAHO CN(C)C[C@@H]1CN(c2ncccn2)C[C@H]1[NH3+] ZINC000169676086 387853347 /nfs/dbraw/zinc/85/33/47/387853347.db2.gz RSVRBCSHEBACHQ-NXEZZACHSA-N 1 3 221.308 -0.198 50 0 BBAAHO O=C1NCCN2CC3(C[C@H]12)CC[NH2+]CC3 ZINC000169676585 182805496 /nfs/dbraw/zinc/80/54/96/182805496.db2.gz QWZYNIWOYLOUFD-SECBINFHSA-N 1 3 209.293 -0.440 50 0 BBAAHO O=C1NCCN2CC3(C[C@@H]12)CC[NH2+]CC3 ZINC000169676586 385417551 /nfs/dbraw/zinc/41/75/51/385417551.db2.gz QWZYNIWOYLOUFD-VIFPVBQESA-N 1 3 209.293 -0.440 50 0 BBAAHO CNC(=O)N1C[C@@H](CN(C)C)[C@H]([NH3+])C1 ZINC000169676839 173285972 /nfs/dbraw/zinc/28/59/72/173285972.db2.gz YVGJNUPLERBLQH-HTQZYQBOSA-N 1 3 200.286 -0.854 50 0 BBAAHO CNC(=O)N1C[C@@H](N)[C@H](C[NH+](C)C)C1 ZINC000169676839 173285971 /nfs/dbraw/zinc/28/59/71/173285971.db2.gz YVGJNUPLERBLQH-HTQZYQBOSA-N 1 3 200.286 -0.854 50 0 BBAAHO CN(C)C[C@@H]1C[N@H+](C2CCOCC2)C[C@H]1N ZINC000169676881 387853319 /nfs/dbraw/zinc/85/33/19/387853319.db2.gz KYNYQBZNJCCPSU-ZYHUDNBSSA-N 1 3 227.352 -0.014 50 0 BBAAHO CN(C)C[C@@H]1C[N@@H+](C2CCOCC2)C[C@H]1N ZINC000169676881 387853313 /nfs/dbraw/zinc/85/33/13/387853313.db2.gz KYNYQBZNJCCPSU-ZYHUDNBSSA-N 1 3 227.352 -0.014 50 0 BBAAHO COCCNCC(=O)N1CCC[C@@H](C)[C@@H]1C[NH3+] ZINC000237148036 174331163 /nfs/dbraw/zinc/33/11/63/174331163.db2.gz OQVCBWIWLKEVHJ-MNOVXSKESA-N 1 3 243.351 -0.192 50 0 BBAAHO COCCNCC(=O)N1CCC[C@@H](C)[C@H]1C[NH3+] ZINC000237148103 174330943 /nfs/dbraw/zinc/33/09/43/174330943.db2.gz OQVCBWIWLKEVHJ-GHMZBOCLSA-N 1 3 243.351 -0.192 50 0 BBAAHO COCCNCC(=O)N1CCC[C@H](C)[C@@H]1C[NH3+] ZINC000237150013 174331174 /nfs/dbraw/zinc/33/11/74/174331174.db2.gz OQVCBWIWLKEVHJ-QWRGUYRKSA-N 1 3 243.351 -0.192 50 0 BBAAHO COCCNCC(=O)N1CCC[C@H](C)[C@H]1C[NH3+] ZINC000237150074 174331147 /nfs/dbraw/zinc/33/11/47/174331147.db2.gz OQVCBWIWLKEVHJ-WDEREUQCSA-N 1 3 243.351 -0.192 50 0 BBAAHO O[C@]1(C[NH2+]C2CCOCC2)CCCNC1 ZINC000259064539 631740874 /nfs/dbraw/zinc/74/08/74/631740874.db2.gz CDRYMWKGFRVEDU-LLVKDONJSA-N 1 3 214.309 -0.131 50 0 BBAAHO O[C@@]1(C[NH2+]C2CCOCC2)CCCNC1 ZINC000259064543 635236189 /nfs/dbraw/zinc/23/61/89/635236189.db2.gz CDRYMWKGFRVEDU-NSHDSACASA-N 1 3 214.309 -0.131 50 0 BBAAHO CC[C@H](C(=O)N[C@H]1C[NH2+]C[C@@H]1OC)N(C)C ZINC000408513898 384264520 /nfs/dbraw/zinc/26/45/20/384264520.db2.gz PQVVQZMXIWFYEE-AEJSXWLSSA-N 1 3 229.324 -0.570 50 0 BBAAHO CC[C@H](C(=O)N[C@@H]1C[NH2+]C[C@@H]1OC)N(C)C ZINC000408513899 384265540 /nfs/dbraw/zinc/26/55/40/384265540.db2.gz PQVVQZMXIWFYEE-BBBLOLIVSA-N 1 3 229.324 -0.570 50 0 BBAAHO CC[C@@H](C(=O)N[C@H]1C[NH2+]C[C@@H]1OC)N(C)C ZINC000408513900 384263502 /nfs/dbraw/zinc/26/35/02/384263502.db2.gz PQVVQZMXIWFYEE-GUBZILKMSA-N 1 3 229.324 -0.570 50 0 BBAAHO CC[C@@H](C(=O)N[C@@H]1C[NH2+]C[C@@H]1OC)N(C)C ZINC000408513901 535422871 /nfs/dbraw/zinc/42/28/71/535422871.db2.gz PQVVQZMXIWFYEE-UTLUCORTSA-N 1 3 229.324 -0.570 50 0 BBAAHO CC[N@H+]1CCC[C@H]1C(=O)NCCN(C)CCO ZINC000952977076 644447927 /nfs/dbraw/zinc/44/79/27/644447927.db2.gz SBXAPWZVBKYBHZ-NSHDSACASA-N 1 3 243.351 -0.489 50 0 BBAAHO CC[N@@H+]1CCC[C@H]1C(=O)NCCN(C)CCO ZINC000952977076 644447925 /nfs/dbraw/zinc/44/79/25/644447925.db2.gz SBXAPWZVBKYBHZ-NSHDSACASA-N 1 3 243.351 -0.489 50 0 BBAAHO Cc1nc([C@H](N)C2(O)CC[NH2+]CC2)cn1C ZINC000958527592 635551356 /nfs/dbraw/zinc/55/13/56/635551356.db2.gz AROVUSGWJPJKAA-JTQLQIEISA-N 1 3 224.308 -0.157 50 0 BBAAHO Cc1nc([C@@H](N)C2(O)CC[NH2+]CC2)cn1C ZINC000958527593 635552197 /nfs/dbraw/zinc/55/21/97/635552197.db2.gz AROVUSGWJPJKAA-SNVBAGLBSA-N 1 3 224.308 -0.157 50 0 BBAAHO Cn1cncc1[C@@H](N)C1(O)CC[NH2+]CC1 ZINC000958528692 635551825 /nfs/dbraw/zinc/55/18/25/635551825.db2.gz SCPYEBJMBNDTDV-SECBINFHSA-N 1 3 210.281 -0.466 50 0 BBAAHO Cn1cncc1[C@H](N)C1(O)CC[NH2+]CC1 ZINC000958528693 635550871 /nfs/dbraw/zinc/55/08/71/635550871.db2.gz SCPYEBJMBNDTDV-VIFPVBQESA-N 1 3 210.281 -0.466 50 0 BBAAHO N[C@H](c1cncnc1)C1(O)CC[NH2+]CC1 ZINC000958528734 635551800 /nfs/dbraw/zinc/55/18/00/635551800.db2.gz TXCGGCMQSHWPBC-SECBINFHSA-N 1 3 208.265 -0.409 50 0 BBAAHO N[C@@H](c1cncnc1)C1(O)CC[NH2+]CC1 ZINC000958528735 635550796 /nfs/dbraw/zinc/55/07/96/635550796.db2.gz TXCGGCMQSHWPBC-VIFPVBQESA-N 1 3 208.265 -0.409 50 0 BBAAHO CC(C)n1nncc1[C@H](N)C1(O)CC[NH2+]CC1 ZINC000958528766 635549577 /nfs/dbraw/zinc/54/95/77/635549577.db2.gz UPCYKVHDBBWUFG-JTQLQIEISA-N 1 3 239.323 -0.027 50 0 BBAAHO CC(C)n1nncc1[C@@H](N)C1(O)CC[NH2+]CC1 ZINC000958528767 635548688 /nfs/dbraw/zinc/54/86/88/635548688.db2.gz UPCYKVHDBBWUFG-SNVBAGLBSA-N 1 3 239.323 -0.027 50 0 BBAAHO Cn1nccc1[C@@H](N)C1(O)CC[NH2+]CC1 ZINC000958528910 635553430 /nfs/dbraw/zinc/55/34/30/635553430.db2.gz YLIKLKLMVYWZHL-SECBINFHSA-N 1 3 210.281 -0.466 50 0 BBAAHO Cn1nccc1[C@H](N)C1(O)CC[NH2+]CC1 ZINC000958528911 635554584 /nfs/dbraw/zinc/55/45/84/635554584.db2.gz YLIKLKLMVYWZHL-VIFPVBQESA-N 1 3 210.281 -0.466 50 0 BBAAHO